4-chloro-3,3-dimethyl-4-oxobutan-2-yl acetate

• ChemBase ID: 159001
• Molecular Formular: C8H13ClO3
• Molecular Mass: 192.64002
• Monoisotopic Mass: 192.05532196
• SMILES: C(C(C(=O)Cl)(C)C)(OC(=O)C)C
• Canonical SMILES: CC(=O)OC(C(C(=O)Cl)(C)C)C
• InChI: InChI=1S/C8H13ClO3/c1-5(12-6(2)10)8(3,4)7(9)11/h5H,1-4H3
• InChIKey: XLBCEDVQTOFYCL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-3,3-dimethyl-4-oxobutan-2-yl acetate
• IUPAC Traditional name: 4-chloro-3,3-dimethyl-4-oxobutan-2-yl acetate
• Synonyms: β-Hydroxy-α,α-dimethylbutyryl Chloride Acetate; 3-Acetoxy-2,2-dimethylbutyryl Chloride; 4-chloro-3,3-dimethyl-4-oxobutan-2-yl acetate

Database IDs

• CAS Number: 859082-28-3
• PubChem SID: 162253136
• PubChem CID: 46779916

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.6864496
• LogD (pH = 7.4): 1.6864496
• Log P: 1.6864496
• Molar Refractivity: 45.5496 cm^3
• Polarizability: 18.25632 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform
• Apperance: Clear Liquid

Product Information

• Purity: 98%